[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone

C20H18FN7OS — CID 71930169

IUPAC[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
SMILESCc1nnc2ccc(N3CCN(C(=O)c4csc(-c5ccccc5F)n4)CC3)nn12
InChIInChI=1S/C20H18FN7OS/c1-13-23-24-17-6-7-18(25-28(13)17)26-8-10-27(11-9-26)20(29)16-12-30-19(22-16)14-4-2-3-5-15(14)21/h2-7,12H,8-11H2,1H3
InChIKeyXIJLEDYZUKHDJQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.66
Rot. Bonds3

About [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone

[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone (PubChem CID 71930169) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
PubChem CID71930169
Molecular FormulaC20H18FN7OS
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
SMILESCc1nnc2ccc(N3CCN(C(=O)c4csc(-c5ccccc5F)n4)CC3)nn12
InChIInChI=1S/C20H18FN7OS/c1-13-23-24-17-6-7-18(25-28(13)17)26-8-10-27(11-9-26)20(29)16-12-30-19(22-16)14-4-2-3-5-15(14)21/h2-7,12H,8-11H2,1H3
InChIKeyXIJLEDYZUKHDJQ-UHFFFAOYSA-N
XLogP2.66
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-fluorophenyl)(8-methyl-3-(2-phenylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482943
(4-fluorophenyl)-[(8R)-8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67450880
(4-fluorophenyl)-[(8R)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 86274362
US10214537, Example 480
CID 130363616
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1079610
2-[1-[(4,7-Dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)carbonyl]-4-piperidinyl]-N-[1-(phenylmethyl)-3-pyrrolidinyl]-4-thiazolecarboxamide
CID 3706404
2-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531643
2-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7531645
(3-(2-(2,4-difluorophenyl)thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-fluorophenyl)methanone
CID 53482153
(4-fluorophenyl)(3-(2-(piperidin-1-yl)thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482208
(4-fluorophenyl)(3-(2-(4-phenylpiperazin-1-yl)thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482209
(3-(benzo[d]thiazol-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-fluorophenyl)methanone
CID 53482327

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone (CID 71930169) is [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone is Cc1nnc2ccc(N3CCN(C(=O)c4csc(-c5ccccc5F)n4)CC3)nn12.
What is the InChIKey of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
The InChIKey is XIJLEDYZUKHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7OS/c1-13-23-24-17-6-7-18(25-28(13)17)26-8-10-27(11-9-26)20(29)16-12-30-19(22-16)14-4-2-3-5-15(14)21/h2-7,12H,8-11H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone?
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone has a molecular weight of 423.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 71930169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).